5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione

C8H13N3OS2 — CID 130491754

IUPAC5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1COCCC1Nc1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3OS2/c1-5-4-12-3-2-6(5)9-7-10-11-8(13)14-7/h5-6H,2-4H2,1H3,(H,9,10)(H,11,13)
InChIKeyLPSILBBQPGWJSK-UHFFFAOYSA-N
MW231.35 g/mol
LogP2.04
Rot. Bonds2

About 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione

5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 130491754) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID130491754
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC Name5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1COCCC1Nc1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3OS2/c1-5-4-12-3-2-6(5)9-7-10-11-8(13)14-7/h5-6H,2-4H2,1H3,(H,9,10)(H,11,13)
InChIKeyLPSILBBQPGWJSK-UHFFFAOYSA-N
XLogP2.04
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione
CID 2375960
5-(oxolan-3-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 80713304
5-fluoro-N-(3-methyloxan-4-yl)-1,3-benzothiazol-2-amine
CID 114241173
5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 82749299
5-(2-cyclobutylpropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 131014931
5-(4-methyloxan-3-yl)-3H-1,3,4-thiadiazol-2-one
CID 143650940
3-methyl-N-(1H-pyrazol-5-ylmethyl)oxan-4-amine
CID 130173693
5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
CID 130986014
5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 61482538
5-(cyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 2732302
6-methoxy-2-N-(3-methyloxan-4-yl)pyridine-2,5-diamine
CID 114240788
6-N,2-dimethyl-4-N-(3-methyloxan-4-yl)pyrimidine-4,6-diamine
CID 114241669

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 130491754) is 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione is CC1COCCC1Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is LPSILBBQPGWJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-5-4-12-3-2-6(5)9-7-10-11-8(13)14-7/h5-6H,2-4H2,1H3,(H,9,10)(H,11,13).
What are the key properties of 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 231.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 130491754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).